[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

C28H34N2O4 — CID 4832344

IUPAC[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C28H34N2O4/c1-16(2)24(30-26(32)19-12-14-20(15-13-19)28(5,6)7)27(33)34-18(4)25(31)23-17(3)29-22-11-9-8-10-21(22)23/h8-16,18,24,29H,1-7H3,(H,30,32)
InChIKeyBDSFMKUYALUPDC-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.34
Rot. Bonds7

About [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (PubChem CID 4832344) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
PubChem CID4832344
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C28H34N2O4/c1-16(2)24(30-26(32)19-12-14-20(15-13-19)28(5,6)7)27(33)34-18(4)25(31)23-17(3)29-22-11-9-8-10-21(22)23/h8-16,18,24,29H,1-7H3,(H,30,32)
InChIKeyBDSFMKUYALUPDC-UHFFFAOYSA-N
XLogP5.34
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8558508
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8558494
(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 18270137
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859918
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821861
[(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565239
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
cis-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 11921076
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 16522679
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758516
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
CID 16564578
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735021

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (CID 4832344) is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C.
What is the InChIKey of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is BDSFMKUYALUPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-16(2)24(30-26(32)19-12-14-20(15-13-19)28(5,6)7)27(33)34-18(4)25(31)23-17(3)29-22-11-9-8-10-21(22)23/h8-16,18,24,29H,1-7H3,(H,30,32).
What are the key properties of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 462.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 4832344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).